3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid

C22H27N3O3 — CID 120613822

IUPAC3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid
SMILESCN1CCN(Cc2cccc(C(=O)Nc3cccc(CCC(=O)O)c3)c2)CC1
InChIInChI=1S/C22H27N3O3/c1-24-10-12-25(13-11-24)16-18-5-2-6-19(14-18)22(28)23-20-7-3-4-17(15-20)8-9-21(26)27/h2-7,14-15H,8-13,16H2,1H3,(H,23,28)(H,26,27)
InChIKeyOLCGTZUZLVRJGA-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.70
Rot. Bonds7

About 3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid

3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid (PubChem CID 120613822) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid
PubChem CID120613822
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid
SMILESCN1CCN(Cc2cccc(C(=O)Nc3cccc(CCC(=O)O)c3)c2)CC1
InChIInChI=1S/C22H27N3O3/c1-24-10-12-25(13-11-24)16-18-5-2-6-19(14-18)22(28)23-20-7-3-4-17(15-20)8-9-21(26)27/h2-7,14-15H,8-13,16H2,1H3,(H,23,28)(H,26,27)
InChIKeyOLCGTZUZLVRJGA-UHFFFAOYSA-N
XLogP2.70
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methylpiperazin-1-yl)methyl]-N-(2-methyl-4-pyridinyl)benzamide
CID 71984262
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55843395
N-(2-hydroxy-6-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 86783956
2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide
CID 119902578
N-[3-(ethylaminomethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 119438516
3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 120538125
4-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902624
1,5-dimethyl-4-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxylic acid
CID 175015464
2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide
CID 18422103
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide
CID 60580118

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid (CID 120613822) is 3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid is CN1CCN(Cc2cccc(C(=O)Nc3cccc(CCC(=O)O)c3)c2)CC1.
What is the InChIKey of 3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid?
The InChIKey is OLCGTZUZLVRJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-24-10-12-25(13-11-24)16-18-5-2-6-19(14-18)22(28)23-20-7-3-4-17(15-20)8-9-21(26)27/h2-7,14-15H,8-13,16H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid?
3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid has a molecular weight of 381.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120613822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).